2-(3,4-Dihydroxyphenyl)-4-[3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
Internal ID | b7a35123-f145-4c28-b1ea-f37dd3a457f5 |
Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
IUPAC Name | 2-(3,4-dihydroxyphenyl)-4-[3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid |
SMILES (Canonical) | COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O |
SMILES (Isomeric) | COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O |
InChI | InChI=1S/C28H24O12/c1-38-28(37)21(11-13-2-6-16(29)19(32)10-13)39-22(34)9-5-14-3-8-18(31)26-23(14)24(27(35)36)25(40-26)15-4-7-17(30)20(33)12-15/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36) |
InChI Key | YQEVPWOGQQZUKO-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H24O12 |
Molecular Weight | 552.50 g/mol |
Exact Mass | 552.12677620 g/mol |
Topological Polar Surface Area (TPSA) | 200.00 Ų |
XlogP | 3.10 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.50% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.41% | 91.49% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.46% | 96.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.28% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.48% | 94.45% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.06% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.24% | 91.19% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.23% | 99.17% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.02% | 95.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.02% | 89.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.39% | 90.17% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.99% | 95.71% |
CHEMBL233 | P35372 | Mu opioid receptor | 81.05% | 97.93% |
CHEMBL3194 | P02766 | Transthyretin | 80.52% | 90.71% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.46% | 85.14% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.01% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Lithospermum erythrorhizon |
PubChem | 74435969 |
LOTUS | LTS0063581 |
wikiData | Q105352203 |